Merge pull request #13 from jimustafa/test-w90-v3

add checks for `wannier90-v3.x` support

src/w90utils/io/win.py

@@ -271,7 +271,8 @@ def read_projections(fname):
 
     projections = []
     for line in match.group('projections').rstrip('\n').split('\n'):
-        projections.extend(read_proj_line(line, dlv, basis, spinors))
+        if line:
+            projections.extend(read_proj_line(line, dlv, basis, spinors))
 
     return projections
 

tests/_data/Makefile

@@ -1,7 +1,7 @@
 include site.mk
 
 
-WANNIER90_VERSIONS := 2.0.1 2.1.0
+WANNIER90_VERSIONS := 2.0.1 2.1 3.0.0 3.1.0
 
 
 default: clean $(WANNIER90_VERSIONS)

tests/_data/particular.mk

@@ -7,13 +7,14 @@ EXAMPLES_1=$(foreach idx,01 02 03 04,example$(idx))
 EXAMPLES_2=$(foreach idx,05 06 07 09 10 11 13 17 18 19 20,example$(idx))
 EXAMPLES=$(EXAMPLES_1) $(EXAMPLES_2)
 
-
-define write_hr
-	$(if $(filter $(shell echo $(subst .,,$(WANNIER90_VERSION))\>=210 | bc), 1), echo "write_hr=true" >> wannier.win, echo "hr_plot=true" >> wannier.win)
-endef
+ifeq ($(WANNIER90_VERSION), 2.0.1)
+	WRITE_HR="hr_plot=true"
+else
+	WRITE_HR="write_hr=true"
+endif
 
 define modify_win
-	$(call write_hr)
+	echo $(WRITE_HR) >> wannier.win
 	echo "write_xyz=true" >> wannier.win
 	echo "bands_plot=true" >> wannier.win
 	echo "kpath=true" >> wannier.win
@@ -31,43 +32,43 @@ $(EXAMPLES):
 
 $(foreach example,$(EXAMPLES_2),run-$(example)):
 	$(foreach fname, $(wildcard $(basename $(wildcard *.win))*), mv $(fname) $(addsuffix $(suffix $(fname)), wannier);)
-	$(W90) -pp
+	$(W90) -pp wannier
 
 run-example01:
 	$(foreach fname, $(wildcard gaas.*), mv $(fname) $(addsuffix $(suffix $(fname)), wannier);)
-	$(W90) -pp
+	$(W90) -pp wannier
 	echo "write_xyz=true" >> wannier.win
-	$(W90)
+	$(W90) wannier
 
 run-example02:
 	$(foreach fname, $(wildcard lead.*), mv $(fname) $(addsuffix $(suffix $(fname)), wannier);)
-	$(W90) -pp
-	$(call write_hr)
+	$(W90) -pp wannier
+	echo $(WRITE_HR) >> wannier.win
 	echo "write_xyz=true" >> wannier.win
-	$(W90)
+	$(W90) wannier
 
 run-example03:
 	$(foreach fname, $(wildcard silicon.*), mv $(fname) $(addsuffix $(suffix $(fname)), wannier);)
-	$(W90) -pp
+	$(W90) -pp wannier
 	$(call modify_win)
-	$(W90)
+	$(W90) wannier
 	echo "" >> wannier_geninterp.kpt
 	echo "crystal" >> wannier_geninterp.kpt
 	head -n 1 wannier_band.kpt >> wannier_geninterp.kpt
 	awk 'FNR > 1 {OFS=" "; print NR-1,$$1,$$2,$$3}' wannier_band.kpt >> wannier_geninterp.kpt
-	$(POSTW90)
+	$(POSTW90) wannier
 
 run-example04:
 	$(foreach fname, $(wildcard copper.*), mv $(fname) $(addsuffix $(suffix $(fname)), wannier);)
-	$(W90) -pp
+	$(W90) -pp wannier
 	$(call modify_win)
 	echo "geninterp_alsofirstder=true" >> wannier.win
-	$(W90)
+	$(W90) wannier
 	echo "" >> wannier_geninterp.kpt
 	echo "crystal" >> wannier_geninterp.kpt
 	head -n 1 wannier_band.kpt >> wannier_geninterp.kpt
 	awk 'FNR > 1 {OFS=" "; print NR-1,$$1,$$2,$$3}' wannier_band.kpt >> wannier_geninterp.kpt
-	$(POSTW90)
+	$(POSTW90) wannier
 
 clean:
 	rm -rf example*

tests/_data/site.mk.example

@@ -1 +1 @@
-WANNIER90_ROOT=$(HOME)
+WANNIER90_ROOT=$(HOME)/wannier90/

tests/conftest.py

@@ -6,11 +6,13 @@
 
 example_ids = {
     'wannier90-2.0.1': [1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 18, 19, 20],
-    'wannier90-2.1.0': [1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 18, 19, 20],
+    'wannier90-2.1': [1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 18, 19, 20],
+    'wannier90-3.0.0': [1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 18, 19, 20],
+    'wannier90-3.1.0': [1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 18, 19, 20],
 }
 
 
-@pytest.fixture(scope='session', params=['wannier90-2.0.1', 'wannier90-2.1.0'])
+@pytest.fixture(scope='session', params=example_ids.keys())
 def data_dir(request, tmpdir_factory):
     data_dir = os.path.join(os.path.dirname(__file__), './_data')
     for example_dir in [('%s/example%02d' % (request.param, i)) for i in example_ids[request.param]]:

tests/setup-travis.sh

@@ -1,11 +1,36 @@
 #!/bin/bash
 set -ex
 
-cd "$HOME"
-for version in 2.0.1 2.1.0; do
-  curl http://wannier.org/code/wannier90-${version}.tar.gz | tar xz
+WANNIER90_VERSIONS="2.0.1 2.1 3.0.0 3.1.0"
+
+if [ -z "$WANNIER90_ROOT" ]; then
+  WANNIER90_ROOT=$HOME/wannier90/
+fi
+
+mkdir -p $WANNIER90_ROOT/src/
+
+pushd $WANNIER90_ROOT
+for version in $WANNIER90_VERSIONS; do
+  pushd $WANNIER90_ROOT/src/
+  if [ ! -f "v${version}.tar.gz" ]; then
+    wget https://github.com/wannier-developers/wannier90/archive/v${version}.tar.gz
+  fi
+  popd
+
+  tar zxf ./src/v${version}.tar.gz
+
   pushd wannier90-${version}
-  touch make.sys make.inc
-  F90=gfortran LIBS="-llapack -lblas" make
+  if [ "$version" == "2.0.1" ]; then
+    # cp config/make.sys.gfort make.sys
+    touch make.sys
+    echo "F90=gfortran" >> make.sys
+    echo "LIBS=-lblas -llapack" >> make.sys
+  else
+    # cp config/make.inc.gfort make.inc
+    touch make.inc
+    echo "F90=gfortran" >> make.inc
+    echo "LIBS=-lblas -llapack" >> make.inc
+  fi
+  make
   popd
 done

tests/test_w90io.py

@@ -158,6 +158,9 @@ def test_read_chkpt_mats(data_dir, example):
 
 @pytest.mark.parametrize('example', ['example03', 'example04'])
 def test_read_bands(data_dir, example):
+    if 'wannier90-3.0.0' in data_dir:
+        pytest.xfail('known bug in wannier90-v3.0.0')
+
     os.chdir(os.path.join(data_dir, example))
 
     bands_ref = w90io.postw90.read_bands('wannier_geninterp.dat')